Dataset

Tianeptine; LC-ESI-Q; MS; POS; 15 V

This MassBank record with Accession MSBNK-Waters-WA000316 contains the MS mass spectrum of Tianeptine with the InChIkey JICJBGPOMZQUBB-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)
SMILES OC(=O)CCCCCCNC(c21)c(c3)c(cc(Cl)c3)S(=O)(=O)N(C)c(cccc2)1
InChI Key JICJBGPOMZQUBB-UHFFFAOYSA-N
Molecular Formula C21H25ClN2O4S
Exact Mass 436.122 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000316
Version
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB09289 drugbank
    CHEBI:190008 chebi
    CHEMBL1289110 chembl
    29470274 surechembl
    29877330 surechembl
    29930593 surechembl
    49293 surechembl
    68870 pubchem
    0T493YFU8O fdasrs
    XV6773012I fdasrs
    7558 gtopdb
    PD009273 probes_and_drugs
    AKU7QFL9ZT fdasrs
    HMDB0042038 hmdb
    2650 drugcentral
    The data in this table is sourced from UniChem at EBI.